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- W2036588546 abstract "The effects of broken symmetry on the first hyperpolarizability for centrosymmetric molecules are studied with the so-called VB-4CT model. We show that the first hyperpolarizability can be enhanced dramatically when certain centrosymmetric molecules with intrinsic bistable adiabatic potential surface has its symmetry broken due to the external asymmetric perturbation, albeit this value should vanish when no any asymmetric external field is present. Particularly, we discover that the stiffness of molecular geometry and the susceptibility to weak asymmetric perturbation are related to the extent of charge-transfer exciton in its electronic ground state. This mechanism is then successfully applied to the exceptionally high first hyperpolarizability of furan-containing [2.2]cyclophandiene with inversion symmetry by combining the simple VB-4CT model and quantum chemical calculation." @default.
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- W2036588546 date "2010-06-01" @default.
- W2036588546 modified "2023-10-16" @default.
- W2036588546 title "Effect of Broken Symmetry on the First Hyperpolarizability of a Centrosymmetric Molecule with an Application to Furan-Containing [2.2]Cyclophandiene" @default.
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- W2036588546 doi "https://doi.org/10.1002/jccs.201000081" @default.
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